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CePr4Ho5

Alexandria ALEX

Alex-ID: agm006075845 · 空间群: C2/m (#12)

基础信息

化学式
CePr4Ho5
Alex-ID
agm006075845
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
342.37
ų
晶胞参数 a
5.8380
Å
晶胞参数 b
11.8587
Å
晶胞参数 c
8.2044
Å
α 角
135.58
°
β 角
110.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePr4Ho5
Ce
1.00 · 10.0%
Pr
4.00 · 40.0%
Ho
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.2420
eV/atom
形成能
0.2404
eV/atom
校正后总能量
-45.5583
eV
原始总能量
-45.5583
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
19.9056
总磁矩
1.0984
μB

其他信息

原型 ID

AB4C5_477_spg71

分解产物

Pr2Ho7 Ce Pr

计算时间

2023-10-11 02:15:07

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006075845).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006075845
data_agm006075845
_cell_length_a     5.83798
_cell_length_b     11.85865
_cell_length_c     8.20439
_cell_angle_alpha  135.57857
_cell_angle_beta   110.84155
_cell_angle_gamma  89.99994
_cell_volume       342.36503
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.49999 1.00000 0.99999 1.00000
  Pr1 Pr 0.41694 0.16414 0.83389 1.00000
  Pr2 Pr 0.16077 0.39833 0.32154 1.00000
  Pr3 Pr 0.58305 0.83586 0.16610 1.00000
  Pr4 Pr 0.83922 0.60167 0.67845 1.00000
  Ho1 Ho 0.84457 0.27717 0.68915 1.00000
  Ho2 Ho 0.84561 0.92026 0.69123 1.00000
  Ho3 Ho 0.15438 0.07974 0.30876 1.00000
  Ho4 Ho 0.49999 0.50000 0.99999 1.00000
  Ho5 Ho 0.15541 0.72283 0.31083 1.00000
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